N,N-diethyl-3-nitro-4-(piperazin-1-yl)benzene-1-sulfonamide

• ChemBase ID: 234101
• Molecular Formular: C14H22N4O4S
• Molecular Mass: 342.41388
• Monoisotopic Mass: 342.1361762
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(N2CCNCC2)cc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCNCC1)CC
• InChI: InChI=1S/C14H22N4O4S/c1-3-17(4-2)23(21,22)12-5-6-13(14(11-12)18(19)20)16-9-7-15-8-10-16/h5-6,11,15H,3-4,7-10H2,1-2H3
• InChIKey: ODNKDPUHYONPMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-3-nitro-4-(piperazin-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: N,N-diethyl-3-nitro-4-(piperazin-1-yl)benzenesulfonamide
• Synonyms: N,N-diethyl-3-nitro-4-piperazin-1-ylbenzenesulfonamide

Database IDs

• MDL Number: MFCD05262728
• PubChem SID: 164290011
• PubChem CID: 3718973

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.671935
• LogD (pH = 7.4): -0.07214755
• Log P: 1.2523444
• Molar Refractivity: 90.0152 cm^3
• Polarizability: 34.204277 Å^3
• Polar Surface Area: 98.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 1.55

Product Information

• Purity: 95%